5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide

C37H44N10O3 — CID 134415447

About 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide

5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide (PubChem CID 134415447) has the molecular formula C37H44N10O3 and a molecular weight of 676.83 g/mol. Its IUPAC name is 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 134415447
• Molecular Formula: C37H44N10O3
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.36
• IUPAC Name: 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide
• SMILES: [H]/N=C(\c1ccc(C(=O)NC)nc1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N
• InChI: InChI=1S/C37H44N10O3/c1-4-47(29-10-11-31(38)30(19-29)34(39)27-9-12-32(43-20-27)36(49)42-3)37(50)28-13-16-45(21-28)22-33(48)46-17-14-25(15-18-46)24-5-7-26(8-6-24)35(40)44-23-41-2/h5-12,14,19-20,23,28,39H,4,13,15-18,21-22,38H2,1-3H3,(H,42,49)(H2,40,41,44)/b39-34+/t28-/m1/s1
• InChIKey: JYOIHNYFYVNUCW-HRKBWQAFSA-N
• XLogP: 2.79
• TPSA: 186.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide (CID 134415447) is 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide is [H]/N=C(\c1ccc(C(=O)NC)nc1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N.

What is the InChIKey of 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide?

The InChIKey is JYOIHNYFYVNUCW-HRKBWQAFSA-N. The full InChI is InChI=1S/C37H44N10O3/c1-4-47(29-10-11-31(38)30(19-29)34(39)27-9-12-32(43-20-27)36(49)42-3)37(50)28-13-16-45(21-28)22-33(48)46-17-14-25(15-18-46)24-5-7-26(8-6-24)35(40)44-23-41-2/h5-12,14,19-20,23,28,39H,4,13,15-18,21-22,38H2,1-3H3,(H,42,49)(H2,40,41,44)/b39-34+/t28-/m1/s1.

What are the key properties of 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide?

5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide has a molecular weight of 676.83 g/mol, XLogP of 2.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[ethyl-[(3R)-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]benzenecarboximidoyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 134415447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).